N-[2-methoxy-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide

C37H39N5O4 — CID 69331618

IUPACN-[2-methoxy-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide
SMILESCOc1cc(Oc2ccc(NC(=O)NC(C)C)cc2)ccc1NC(=O)c1ccc(-n2cc(CN3CCCC3)c3ccccc32)cc1
InChIInChI=1S/C37H39N5O4/c1-25(2)38-37(44)39-28-12-16-30(17-13-28)46-31-18-19-33(35(22-31)45-3)40-36(43)26-10-14-29(15-11-26)42-24-27(23-41-20-6-7-21-41)32-8-4-5-9-34(32)42/h4-5,8-19,22,24-25H,6-7,20-21,23H2,1-3H3,(H,40,43)(H2,38,39,44)
InChIKeyWXSBAIJCEWGMQF-UHFFFAOYSA-N
MW617.75 g/mol
LogP7.81
Rot. Bonds10

About N-[2-methoxy-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide

N-[2-methoxy-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide (PubChem CID 69331618) has the molecular formula C37H39N5O4 and a molecular weight of 617.75 g/mol. Its IUPAC name is N-[2-methoxy-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide.

Molecular Properties

Compound NameN-[2-methoxy-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide
PubChem CID69331618
Molecular FormulaC37H39N5O4
Molecular Weight617.75 g/mol
Exact Mass617.30
IUPAC NameN-[2-methoxy-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide
SMILESCOc1cc(Oc2ccc(NC(=O)NC(C)C)cc2)ccc1NC(=O)c1ccc(-n2cc(CN3CCCC3)c3ccccc32)cc1
InChIInChI=1S/C37H39N5O4/c1-25(2)38-37(44)39-28-12-16-30(17-13-28)46-31-18-19-33(35(22-31)45-3)40-36(43)26-10-14-29(15-11-26)42-24-27(23-41-20-6-7-21-41)32-8-4-5-9-34(32)42/h4-5,8-19,22,24-25H,6-7,20-21,23H2,1-3H3,(H,40,43)(H2,38,39,44)
InChIKeyWXSBAIJCEWGMQF-UHFFFAOYSA-N
XLogP7.81
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide?
The IUPAC name of N-[2-methoxy-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide (CID 69331618) is N-[2-methoxy-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide.
What is the SMILES notation for N-[2-methoxy-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide?
The canonical SMILES for N-[2-methoxy-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide is COc1cc(Oc2ccc(NC(=O)NC(C)C)cc2)ccc1NC(=O)c1ccc(-n2cc(CN3CCCC3)c3ccccc32)cc1.
What is the InChIKey of N-[2-methoxy-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide?
The InChIKey is WXSBAIJCEWGMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O4/c1-25(2)38-37(44)39-28-12-16-30(17-13-28)46-31-18-19-33(35(22-31)45-3)40-36(43)26-10-14-29(15-11-26)42-24-27(23-41-20-6-7-21-41)32-8-4-5-9-34(32)42/h4-5,8-19,22,24-25H,6-7,20-21,23H2,1-3H3,(H,40,43)(H2,38,39,44).
What are the key properties of N-[2-methoxy-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide?
N-[2-methoxy-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide has a molecular weight of 617.75 g/mol, XLogP of 7.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide is sourced from PubChem (CID 69331618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).