methyl N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]carbamate

C26H30ClN3O6 — CID 71604271

IUPACmethyl N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]carbamate
SMILESCOC(=O)NNC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H30ClN3O6/c1-35-26(34)29-28-12-20-22(31)23(32)24(33)25(36-20)30-13-17(21-18(27)3-2-4-19(21)30)11-14-5-7-15(8-6-14)16-9-10-16/h2-8,13,16,20,22-25,28,31-33H,9-12H2,1H3,(H,29,34)/t20-,22-,23+,24-,25-/m1/s1
InChIKeyMJDYOKVCLBJZKG-PRDVQWLOSA-N
MW515.99 g/mol
LogP2.60
Rot. Bonds7

About methyl N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]carbamate

methyl N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]carbamate (PubChem CID 71604271) has the molecular formula C26H30ClN3O6 and a molecular weight of 515.99 g/mol. Its IUPAC name is methyl N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]carbamate.

Molecular Properties

Compound Namemethyl N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]carbamate
PubChem CID71604271
Molecular FormulaC26H30ClN3O6
Molecular Weight515.99 g/mol
Exact Mass515.18
IUPAC Namemethyl N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]carbamate
SMILESCOC(=O)NNC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H30ClN3O6/c1-35-26(34)29-28-12-20-22(31)23(32)24(33)25(36-20)30-13-17(21-18(27)3-2-4-19(21)30)11-14-5-7-15(8-6-14)16-9-10-16/h2-8,13,16,20,22-25,28,31-33H,9-12H2,1H3,(H,29,34)/t20-,22-,23+,24-,25-/m1/s1
InChIKeyMJDYOKVCLBJZKG-PRDVQWLOSA-N
XLogP2.60
TPSA125.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.99
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]carbamate?
The IUPAC name of methyl N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]carbamate (CID 71604271) is methyl N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]carbamate.
What is the SMILES notation for methyl N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]carbamate?
The canonical SMILES for methyl N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]carbamate is COC(=O)NNC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]carbamate?
The InChIKey is MJDYOKVCLBJZKG-PRDVQWLOSA-N. The full InChI is InChI=1S/C26H30ClN3O6/c1-35-26(34)29-28-12-20-22(31)23(32)24(33)25(36-20)30-13-17(21-18(27)3-2-4-19(21)30)11-14-5-7-15(8-6-14)16-9-10-16/h2-8,13,16,20,22-25,28,31-33H,9-12H2,1H3,(H,29,34)/t20-,22-,23+,24-,25-/m1/s1.
What are the key properties of methyl N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]carbamate?
methyl N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]carbamate has a molecular weight of 515.99 g/mol, XLogP of 2.60, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]carbamate is sourced from PubChem (CID 71604271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).