(3R)-1-[5-chloro-7-(oxan-4-ylamino)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid;[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C38H46Cl2N6O7 — CID 121452923

IUPAC(3R)-1-[5-chloro-7-(oxan-4-ylamino)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid;[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(O)[C@@H]1CCN(C(=O)c2cc3cc(Cl)cc(NC4CCOCC4)c3[nH]2)C1.O=C(c1cc2cc(Cl)cc(NC3CCOCC3)c2[nH]1)N1CC[C@@H](CO)C1
InChIInChI=1S/C19H22ClN3O4.C19H24ClN3O3/c20-13-7-12-8-16(18(24)23-4-1-11(10-23)19(25)26)22-17(12)15(9-13)21-14-2-5-27-6-3-14;20-14-7-13-8-17(19(25)23-4-1-12(10-23)11-24)22-18(13)16(9-14)21-15-2-5-26-6-3-15/h7-9,11,14,21-22H,1-6,10H2,(H,25,26);7-9,12,15,21-22,24H,1-6,10-11H2/t11-;12-/m11/s1
InChIKeyJNFJABJBEFRAIJ-JBWVZASPSA-N
MW769.73 g/mol
LogP5.83
Rot. Bonds8

About (3R)-1-[5-chloro-7-(oxan-4-ylamino)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid;[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

(3R)-1-[5-chloro-7-(oxan-4-ylamino)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid;[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 121452923) has the molecular formula C38H46Cl2N6O7 and a molecular weight of 769.73 g/mol. Its IUPAC name is (3R)-1-[5-chloro-7-(oxan-4-ylamino)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid;[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3R)-1-[5-chloro-7-(oxan-4-ylamino)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid;[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID121452923
Molecular FormulaC38H46Cl2N6O7
Molecular Weight769.73 g/mol
Exact Mass768.28
IUPAC Name(3R)-1-[5-chloro-7-(oxan-4-ylamino)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid;[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(O)[C@@H]1CCN(C(=O)c2cc3cc(Cl)cc(NC4CCOCC4)c3[nH]2)C1.O=C(c1cc2cc(Cl)cc(NC3CCOCC3)c2[nH]1)N1CC[C@@H](CO)C1
InChIInChI=1S/C19H22ClN3O4.C19H24ClN3O3/c20-13-7-12-8-16(18(24)23-4-1-11(10-23)19(25)26)22-17(12)15(9-13)21-14-2-5-27-6-3-14;20-14-7-13-8-17(19(25)23-4-1-12(10-23)11-24)22-18(13)16(9-14)21-15-2-5-26-6-3-15/h7-9,11,14,21-22H,1-6,10H2,(H,25,26);7-9,12,15,21-22,24H,1-6,10-11H2/t11-;12-/m11/s1
InChIKeyJNFJABJBEFRAIJ-JBWVZASPSA-N
XLogP5.83
TPSA172.25 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.73
LogP ≤ 55.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[5-chloro-7-(oxan-4-ylamino)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid;[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 121433329
[(3S)-3-aminopyrrolidin-1-yl]-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]methanone
CID 121433323
5-chloro-7-(cyclopentylamino)-1H-indole-2-carboxylic acid
CID 121433306
1-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperidine-3-carboxylic acid
CID 66974210
[3-(hydroxymethyl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 62349587
(3-aminopyrrolidin-1-yl)-(5-chloro-7-fluoro-1H-indol-2-yl)methanone
CID 139371790
(5-chloro-7-methyl-1H-indol-2-yl)-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone
CID 70684084
[1-(5-chloro-7-fluoro-1H-indole-2-carbonyl)pyrrolidin-3-yl]carbamic acid
CID 139371705
(5-chloro-7-methyl-1H-indol-2-yl)-[3-(methylamino)azetidin-1-yl]methanone
CID 66573462
1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid
CID 119354190
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 129367608
tert-butyl 4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate
CID 68636342

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-chloro-7-(oxan-4-ylamino)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid;[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3R)-1-[5-chloro-7-(oxan-4-ylamino)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid;[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 121452923) is (3R)-1-[5-chloro-7-(oxan-4-ylamino)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid;[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3R)-1-[5-chloro-7-(oxan-4-ylamino)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid;[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3R)-1-[5-chloro-7-(oxan-4-ylamino)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid;[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(O)[C@@H]1CCN(C(=O)c2cc3cc(Cl)cc(NC4CCOCC4)c3[nH]2)C1.O=C(c1cc2cc(Cl)cc(NC3CCOCC3)c2[nH]1)N1CC[C@@H](CO)C1.
What is the InChIKey of (3R)-1-[5-chloro-7-(oxan-4-ylamino)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid;[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is JNFJABJBEFRAIJ-JBWVZASPSA-N. The full InChI is InChI=1S/C19H22ClN3O4.C19H24ClN3O3/c20-13-7-12-8-16(18(24)23-4-1-11(10-23)19(25)26)22-17(12)15(9-13)21-14-2-5-27-6-3-14;20-14-7-13-8-17(19(25)23-4-1-12(10-23)11-24)22-18(13)16(9-14)21-15-2-5-26-6-3-15/h7-9,11,14,21-22H,1-6,10H2,(H,25,26);7-9,12,15,21-22,24H,1-6,10-11H2/t11-;12-/m11/s1.
What are the key properties of (3R)-1-[5-chloro-7-(oxan-4-ylamino)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid;[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(3R)-1-[5-chloro-7-(oxan-4-ylamino)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid;[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 769.73 g/mol, XLogP of 5.83, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-chloro-7-(oxan-4-ylamino)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid;[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 121452923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).