4-chloro-5-[5-isocyano-6-methyl-1-[(3R)-1-(prop-1-en-2-ylamino)pyrrolidin-3-yl]indol-3-yl]pyridin-3-amine

C22H23ClN6 — CID 161070459

IUPAC4-chloro-5-[5-isocyano-6-methyl-1-[(3R)-1-(prop-1-en-2-ylamino)pyrrolidin-3-yl]indol-3-yl]pyridin-3-amine
SMILES[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn([C@@H]3CCN(NC(=C)C)C3)c2cc1C
InChIInChI=1S/C22H23ClN6/c1-13(2)27-28-6-5-15(11-28)29-12-18(17-9-26-10-19(24)22(17)23)16-8-20(25-4)14(3)7-21(16)29/h7-10,12,15,27H,1,5-6,11,24H2,2-3H3/t15-/m1/s1
InChIKeyCUANZPLBLWAGKW-OAHLLOKOSA-N
MW406.92 g/mol
LogP5.08
Rot. Bonds4

About 4-chloro-5-[5-isocyano-6-methyl-1-[(3R)-1-(prop-1-en-2-ylamino)pyrrolidin-3-yl]indol-3-yl]pyridin-3-amine

4-chloro-5-[5-isocyano-6-methyl-1-[(3R)-1-(prop-1-en-2-ylamino)pyrrolidin-3-yl]indol-3-yl]pyridin-3-amine (PubChem CID 161070459) has the molecular formula C22H23ClN6 and a molecular weight of 406.92 g/mol. Its IUPAC name is 4-chloro-5-[5-isocyano-6-methyl-1-[(3R)-1-(prop-1-en-2-ylamino)pyrrolidin-3-yl]indol-3-yl]pyridin-3-amine.

Molecular Properties

Compound Name4-chloro-5-[5-isocyano-6-methyl-1-[(3R)-1-(prop-1-en-2-ylamino)pyrrolidin-3-yl]indol-3-yl]pyridin-3-amine
PubChem CID161070459
Molecular FormulaC22H23ClN6
Molecular Weight406.92 g/mol
Exact Mass406.17
IUPAC Name4-chloro-5-[5-isocyano-6-methyl-1-[(3R)-1-(prop-1-en-2-ylamino)pyrrolidin-3-yl]indol-3-yl]pyridin-3-amine
SMILES[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn([C@@H]3CCN(NC(=C)C)C3)c2cc1C
InChIInChI=1S/C22H23ClN6/c1-13(2)27-28-6-5-15(11-28)29-12-18(17-9-26-10-19(24)22(17)23)16-8-20(25-4)14(3)7-21(16)29/h7-10,12,15,27H,1,5-6,11,24H2,2-3H3/t15-/m1/s1
InChIKeyCUANZPLBLWAGKW-OAHLLOKOSA-N
XLogP5.08
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.92
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[5-isocyano-6-methyl-1-[(3R)-1-(prop-1-en-2-ylamino)pyrrolidin-3-yl]indol-3-yl]pyridin-3-amine?
The IUPAC name of 4-chloro-5-[5-isocyano-6-methyl-1-[(3R)-1-(prop-1-en-2-ylamino)pyrrolidin-3-yl]indol-3-yl]pyridin-3-amine (CID 161070459) is 4-chloro-5-[5-isocyano-6-methyl-1-[(3R)-1-(prop-1-en-2-ylamino)pyrrolidin-3-yl]indol-3-yl]pyridin-3-amine.
What is the SMILES notation for 4-chloro-5-[5-isocyano-6-methyl-1-[(3R)-1-(prop-1-en-2-ylamino)pyrrolidin-3-yl]indol-3-yl]pyridin-3-amine?
The canonical SMILES for 4-chloro-5-[5-isocyano-6-methyl-1-[(3R)-1-(prop-1-en-2-ylamino)pyrrolidin-3-yl]indol-3-yl]pyridin-3-amine is [C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn([C@@H]3CCN(NC(=C)C)C3)c2cc1C.
What is the InChIKey of 4-chloro-5-[5-isocyano-6-methyl-1-[(3R)-1-(prop-1-en-2-ylamino)pyrrolidin-3-yl]indol-3-yl]pyridin-3-amine?
The InChIKey is CUANZPLBLWAGKW-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23ClN6/c1-13(2)27-28-6-5-15(11-28)29-12-18(17-9-26-10-19(24)22(17)23)16-8-20(25-4)14(3)7-21(16)29/h7-10,12,15,27H,1,5-6,11,24H2,2-3H3/t15-/m1/s1.
What are the key properties of 4-chloro-5-[5-isocyano-6-methyl-1-[(3R)-1-(prop-1-en-2-ylamino)pyrrolidin-3-yl]indol-3-yl]pyridin-3-amine?
4-chloro-5-[5-isocyano-6-methyl-1-[(3R)-1-(prop-1-en-2-ylamino)pyrrolidin-3-yl]indol-3-yl]pyridin-3-amine has a molecular weight of 406.92 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[5-isocyano-6-methyl-1-[(3R)-1-(prop-1-en-2-ylamino)pyrrolidin-3-yl]indol-3-yl]pyridin-3-amine is sourced from PubChem (CID 161070459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).