(2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C33H36ClN3O9 — CID 24857822

IUPAC(2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC[C@@H](Cl)[C@@H]1CN(C(=O)c2cc3cc(OCCN(C)C)ccc3[nH]2)c2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc3c21
InChIInChI=1S/C33H36ClN3O9/c1-16(34)21-15-37(31(41)23-13-17-12-18(8-9-22(17)35-23)44-11-10-36(2)3)24-14-25(19-6-4-5-7-20(19)26(21)24)45-33-29(40)27(38)28(39)30(46-33)32(42)43/h4-9,12-14,16,21,27-30,33,35,38-40H,10-11,15H2,1-3H3,(H,42,43)/t16-,21+,27+,28+,29-,30+,33-/m1/s1
InChIKeyRUJFBYFRHDILBR-AMJKGQNPSA-N
MW654.12 g/mol
LogP2.90
Rot. Bonds9

About (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 24857822) has the molecular formula C33H36ClN3O9 and a molecular weight of 654.12 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID24857822
Molecular FormulaC33H36ClN3O9
Molecular Weight654.12 g/mol
Exact Mass653.21
IUPAC Name(2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC[C@@H](Cl)[C@@H]1CN(C(=O)c2cc3cc(OCCN(C)C)ccc3[nH]2)c2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc3c21
InChIInChI=1S/C33H36ClN3O9/c1-16(34)21-15-37(31(41)23-13-17-12-18(8-9-22(17)35-23)44-11-10-36(2)3)24-14-25(19-6-4-5-7-20(19)26(21)24)45-33-29(40)27(38)28(39)30(46-33)32(42)43/h4-9,12-14,16,21,27-30,33,35,38-40H,10-11,15H2,1-3H3,(H,42,43)/t16-,21+,27+,28+,29-,30+,33-/m1/s1
InChIKeyRUJFBYFRHDILBR-AMJKGQNPSA-N
XLogP2.90
TPSA165.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.12
LogP ≤ 52.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 24857822) is (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C[C@@H](Cl)[C@@H]1CN(C(=O)c2cc3cc(OCCN(C)C)ccc3[nH]2)c2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc3c21.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is RUJFBYFRHDILBR-AMJKGQNPSA-N. The full InChI is InChI=1S/C33H36ClN3O9/c1-16(34)21-15-37(31(41)23-13-17-12-18(8-9-22(17)35-23)44-11-10-36(2)3)24-14-25(19-6-4-5-7-20(19)26(21)24)45-33-29(40)27(38)28(39)30(46-33)32(42)43/h4-9,12-14,16,21,27-30,33,35,38-40H,10-11,15H2,1-3H3,(H,42,43)/t16-,21+,27+,28+,29-,30+,33-/m1/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 654.12 g/mol, XLogP of 2.90, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 24857822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).